CID 470866

5-ethynyl-1-[(2s,5r)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C10H10N2O4S
SMILES
C#CC1=CN(C(=O)NC1=O)[C@H]2CS[C@H](O2)CO
InChI
InChI=1S/C10H10N2O4S/c1-2-6-3-12(10(15)11-9(6)14)7-5-17-8(4-13)16-7/h1,3,7-8,13H,4-5H2,(H,11,14,15)/t7-,8+/m1/s1
InChIKey
NURHVLOSXVTHAK-SFYZADRCSA-N
Compound name
5-ethynyl-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.03613 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.04341 154.4
[M+Na]+ 277.02535 166.2
[M-H]- 253.02885 155.6
[M+NH4]+ 272.06995 167.0
[M+K]+ 292.99929 161.9
[M+H-H2O]+ 237.03339 141.7
[M+HCOO]- 299.03433 162.6
[M+CH3COO]- 313.04998 192.6
[M+Na-2H]- 275.01080 153.3
[M]+ 254.03558 149.9
[M]- 254.03668 149.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.